4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

C101H128F6N24O — CID 161380462

IUPAC4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCCN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C(F)(F)F)N4C)nc23)CC1.CN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C5CC5)N4C)nc23)CC1.CN1[C@@H](c2nc3c(N4CCN(C5CC5)CC4)cccc3[nH]2)CCC[C@H]1c1ncccc1C(F)(F)F.COc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C
InChIInChI=1S/C26H31F3N6.C26H34N6.C25H31F3N6.C24H32N6O/c1-33-20(23-18(26(27,28)29)5-4-12-30-23)7-3-9-22(33)25-31-19-6-2-8-21(24(19)32-25)35-15-13-34(14-16-35)17-10-11-17;1-30-14-16-32(17-15-30)22-9-3-7-20-25(22)29-26(28-20)23-10-4-8-21(31(23)2)24-19(18-11-12-18)6-5-13-27-24;1-3-33-13-15-34(16-14-33)20-10-4-8-18-23(20)31-24(30-18)21-11-5-9-19(32(21)2)22-17(25(26,27)28)7-6-12-29-22;1-28-13-15-30(16-14-28)19-9-4-7-17-22(19)27-24(26-17)20-10-5-8-18(29(20)2)23-21(31-3)11-6-12-25-23/h2,4-6,8,12,17,20,22H,3,7,9-11,13-16H2,1H3,(H,31,32);3,5-7,9,13,18,21,23H,4,8,10-12,14-17H2,1-2H3,(H,28,29);4,6-8,10,12,19,21H,3,5,9,11,13-16H2,1-2H3,(H,30,31);4,6-7,9,11-12,18,20H,5,8,10,13-16H2,1-3H3,(H,26,27)/t20-,22+;21-,23+;19-,21+;18-,20+/m0000/s1
InChIKeyVRQPSTFFWQAAIT-NDLBVIHKSA-N
MW1808.29 g/mol
LogP18.28
Rot. Bonds16

About 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 161380462) has the molecular formula C101H128F6N24O and a molecular weight of 1808.29 g/mol. Its IUPAC name is 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID161380462
Molecular FormulaC101H128F6N24O
Molecular Weight1808.29 g/mol
Exact Mass1807.06
IUPAC Name4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCCN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C(F)(F)F)N4C)nc23)CC1.CN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C5CC5)N4C)nc23)CC1.CN1[C@@H](c2nc3c(N4CCN(C5CC5)CC4)cccc3[nH]2)CCC[C@H]1c1ncccc1C(F)(F)F.COc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C
InChIInChI=1S/C26H31F3N6.C26H34N6.C25H31F3N6.C24H32N6O/c1-33-20(23-18(26(27,28)29)5-4-12-30-23)7-3-9-22(33)25-31-19-6-2-8-21(24(19)32-25)35-15-13-34(14-16-35)17-10-11-17;1-30-14-16-32(17-15-30)22-9-3-7-20-25(22)29-26(28-20)23-10-4-8-21(31(23)2)24-19(18-11-12-18)6-5-13-27-24;1-3-33-13-15-34(16-14-33)20-10-4-8-18-23(20)31-24(30-18)21-11-5-9-19(32(21)2)22-17(25(26,27)28)7-6-12-29-22;1-28-13-15-30(16-14-28)19-9-4-7-17-22(19)27-24(26-17)20-10-5-8-18(29(20)2)23-21(31-3)11-6-12-25-23/h2,4-6,8,12,17,20,22H,3,7,9-11,13-16H2,1H3,(H,31,32);3,5-7,9,13,18,21,23H,4,8,10-12,14-17H2,1-2H3,(H,28,29);4,6-8,10,12,19,21H,3,5,9,11,13-16H2,1-2H3,(H,30,31);4,6-7,9,11-12,18,20H,5,8,10,13-16H2,1-3H3,(H,26,27)/t20-,22+;21-,23+;19-,21+;18-,20+/m0000/s1
InChIKeyVRQPSTFFWQAAIT-NDLBVIHKSA-N
XLogP18.28
TPSA214.39 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.29
LogP ≤ 518.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole with MolForge

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Related Compounds

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-7-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 66551096
6-fluoro-N-methyl-4-[(1R,5S)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 68271805
4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 68272370
4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 68308894
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 77474457
6-fluoro-N-methyl-4-[6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123304308
4-(3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123957304
4-[(4R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 130338792
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,6-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 132268237
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-[(6-amino-3-pyridinyl)oxy]-5,6-difluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
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2-(3-cyclopropylimidazo[4,5-b]pyridin-6-yl)oxy-5,6-difluoro-N-methyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-9H-pyrimido[4,5-b]indol-8-amine
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4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5,7-difluoro-N-methyl-2-[(6-methyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 132268254

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 161380462) is 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is CCN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C(F)(F)F)N4C)nc23)CC1.CN1CCN(c2cccc3[nH]c([C@H]4CCC[C@@H](c5ncccc5C5CC5)N4C)nc23)CC1.CN1[C@@H](c2nc3c(N4CCN(C5CC5)CC4)cccc3[nH]2)CCC[C@H]1c1ncccc1C(F)(F)F.COc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C.
What is the InChIKey of 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is VRQPSTFFWQAAIT-NDLBVIHKSA-N. The full InChI is InChI=1S/C26H31F3N6.C26H34N6.C25H31F3N6.C24H32N6O/c1-33-20(23-18(26(27,28)29)5-4-12-30-23)7-3-9-22(33)25-31-19-6-2-8-21(24(19)32-25)35-15-13-34(14-16-35)17-10-11-17;1-30-14-16-32(17-15-30)22-9-3-7-20-25(22)29-26(28-20)23-10-4-8-21(31(23)2)24-19(18-11-12-18)6-5-13-27-24;1-3-33-13-15-34(16-14-33)20-10-4-8-18-23(20)31-24(30-18)21-11-5-9-19(32(21)2)22-17(25(26,27)28)7-6-12-29-22;1-28-13-15-30(16-14-28)19-9-4-7-17-22(19)27-24(26-17)20-10-5-8-18(29(20)2)23-21(31-3)11-6-12-25-23/h2,4-6,8,12,17,20,22H,3,7,9-11,13-16H2,1H3,(H,31,32);3,5-7,9,13,18,21,23H,4,8,10-12,14-17H2,1-2H3,(H,28,29);4,6-8,10,12,19,21H,3,5,9,11,13-16H2,1-2H3,(H,30,31);4,6-7,9,11-12,18,20H,5,8,10,13-16H2,1-3H3,(H,26,27)/t20-,22+;21-,23+;19-,21+;18-,20+/m0000/s1.
What are the key properties of 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 1808.29 g/mol, XLogP of 18.28, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-cyclopropyl-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole;4-(4-ethylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)-1-methylpiperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 161380462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).